3-Mercaptoisobuttersure

3-Mercaptoisobutyric acid

HCID 152910

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Grundinformationen

CAS: 26473-47-2
Standard-SMILES: CC(CS)C(=O)O
InChIKey: MHRDCHHESNJQIS-UHFFFAOYSA-N
Summenformel: C4H8O2S
Durchschnittliche Molmasse: 120,17 g/mol
Monoisotopische Masse: 120,0245005

Überblick

RN given refers to parent cpd

Namen und Bezeichner

Bevorzugter Name: 3-Mercaptoisobutyric acid
IUPAC: 2-methyl-3-sulfanylpropanoic acid
Lokaler Name: 3-Mercaptoisobuttersure
Englischer Name: 3-Mercaptoisobutyric acid
Summenformel: C4H8O2S
Molmasse: 120.17

Namen und Synonyme

26473-47-23-Mercaptoisobutyric acid3-Mercapto-2-methylpropionic acidV3E4016VASDTXSID60865293RefChem:502923DTXCID10199671247-726-6MMPA3-mercapto-2-methylpropanoic acidCaptopril EP Impurity C2-methyl-3-sulfanylpropanoic acid

Weitere Namen anzeigen

EP-C IMPURITYCaptopril impurity C3-MercaptoisobutyricAcid>Captopril impurity C (Y0001220)2-methyl-3-sulfanylpropanoicaci2-(Mercaptomethyl)propanoic acid

Propanoic acid, 3-mercapto-2-methyl-MFCD006715552-methyl-3-sulfanyl-propanoic acidUNII-V3E4016VASEINECS 247-726-6Captopril impurity C CRSSCHEMBL1615863-Mercapto-2-methylpropansaure

Datenbank-Bezeichner

CAS: 26473-47-2
PubChem CID: 152910
DTXSID: DTXSID60865293
ChEMBL: CHEMBL3100057
UNII: V3E4016VAS
EC Number: 247-726-6
Nikkaji: J248.947C

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 0,6
Polarare Oberfläche (TPSA): 38,3 Å²
H-Brücken-Donoren: 2
H-Brücken-Akzeptoren: 3
Frei drehbare Bindungen: 2
Schwere Atome: 7
Formalladung: 0
Komplexität: 72,1

Experimentelle und physikochemische Eigenschaften

Flavoring AgentsEU Flavoring substances

Physikochemische Eigenschaften

Siedepunkt: 122 °C · 122°C 12mm
Dichte: 1 · 1,15 g/cm3
Brechungsindex: 1.482 to · 1.4820 to 1.4860
storage temp.: -20 °C · Sealed in dry,Store in freezer, under -20°C
Löslichkeit: Chloroform (Slightly), DMSO (Slightly), Ethyl Acetate (Slightly), Methanol
pka: 4.41 · 4.41±0.10(Predicted)
Aggregatzustand: liquid
Farbe: Colourless to Pale Yellow
Major Application: pharmaceutical (small molecule)
InChI: 1S/C4H8O2S.Na/c1-3(2-7)4(5)6;/h3,7H,2H2,1H3,(H,5,6);/q;+1/p-1
InChIKey: FOTPRJUNQGWLCM-UHFFFAOYSA-M
SMILES: [Na+].SCC(C)C(=O)[O-]
LogP: 0.733 · 0.733 (est)
CAS Datenbank: 26473 · 26473-47-2(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

H315 (92.9%): Causes skin irritation [Warning Skin corrosion/irritation]

P264, P264+P265, P280, P302+P352, P305+P351+P338, P321, P332+P317, P337+P317, and P362+P364 (click each P-code to see the statement)

Aggregated GHS information provided per 42 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Regulatory Information · 2 Einträge

Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)

Propanoic acid, 3-mercapto-2-methyl-: Does not have an individual approval but may be used under an appropriate group standard

Hazard Classes and CategoriesSkin Irrit. 2 (92.9%)

Sicherheitsdaten

wgk: WGK 3
hs_code: 2930909899
risk_code: 36/37/38-36/38
hazard_code: Xi
safety_code: 26-36/37/39
Speicherklasse: 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
Hazard Classifications: Acute Tox. 3 OralAcute Tox. 4 InhalationEye Dam. 1Met. Corr. 1Skin Corr. 1B